Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 123, Issue -, Pages 187-193Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.12.068
Keywords
3A1MB; Copper (II) chloride complex; DFT; Vibrational and EPR spectra
Categories
Ask authors/readers for more resources
In this study, we present the synthesis and the characterization of Copper (II) chloride complex with 3-amino-1-methylbenzene (3A1MB). This complex was characterized by vibrational and EPR spectroscopic techniques and elemental analysis. The molecular structure and spectrometry of this complex: Cu(3A1MB)(2)Cl-2 and its ligand: 3A1MB have been investigated theoretically by performing DFT/B3LYP calculations. Cu(3A1MB)(2)Cl-2 has been optimized as two conformers and the more stable conformer is determined. The optimized geometries and calculated vibrational frequencies have been evaluated via comparison with experimental values, and the normal modes were assigned on the basis of the percent potential energy distribution (PED). A good agreement between calculated and experimental data is observed. (C) 2013 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available